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DOE OSTI2020

Materials Data on Na3SiBSbO7 by Materials Project

Na3BSiSbO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.81 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.56 Å. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.33 Å) and two longer (1.42 Å) B–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.12–2.26 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Na and one B atom. In the second O site, O is bonded to three Na, one B, and one Sb atom to form a mixture of distorted edge and face-sharing ONa3BSb trigonal bipyramids. In the third O site, O is bonded to three Na, one B, and one Sb atom to form a mixture of distorted edge and face-sharing ONa3BSb trigonal bipyramids. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Si, and one Sb atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Si, and one Sb atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na, one Si, and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Sb2O7 by Materials Project

Er2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.71 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.17–2.76 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.61 Å. In the fourth Er3+ site, Er3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.71 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.61 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.16–2.75 Å. In the seventh Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.19–2.61 Å. There are seven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Sb–O bond distances ranging from 2.25–2.32 Å. In the second Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Sb–O bond distances ranging from 2.26–2.31 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.71 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form OEr3Sb tetrahedra that share corners with six OEr2Sb2 tetrahedra and edges with four OEr3Sb tetrahedra. In the second O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with ten OEr2Sb2 tetrahedra and edges with three OEr3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two equivalent Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with eight OEr2Sb2 tetrahedra and edges with three OEr3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two Sb4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Er3+ and two Sb4+ atoms to form distorted OEr2Sb2 tetrahedra that share corners with ten OEr3Sb tetrahedra and edges with three OEr2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Er3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OEr3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe7Sb(PO4)12 by Materials Project

Li8Fe7Sb(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There is one shorter (1.93 Å) and three longer (1.99 Å) Li–O bond length. In the sixth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the eighth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–42°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–42°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sb, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one Sb and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Sb, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sb, and one P atom. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sb, and one P atom. In the forty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Sb2O7 by Materials Project

Ho2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.67 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.83 Å. In the third Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.58 Å. In the fourth Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.66 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.58 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.83 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.58 Å. There are seven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sb–O bond distances ranging from 2.28–2.34 Å. In the second Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.81 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sb–O bond distances ranging from 2.28–2.34 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.81 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form OHo3Sb tetrahedra that share corners with six OHo2Sb2 tetrahedra and edges with four OHo3Sb tetrahedra. In the second O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with ten OHo2Sb2 tetrahedra and edges with three OHo3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and three Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and three Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with eight OHo2Sb2 tetrahedra and edges with three OHo3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and three Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with ten OHo3Sb tetrahedra and edges with three OHo2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6GaSb3 by Materials Project

Cs6GaSb3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.08–4.44 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.07–4.12 Å. In the fourth Cs1+ site, Cs1+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing CsSb4 tetrahedra. There are a spread of Cs–Sb bond distances ranging from 3.88–4.14 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Cs–Sb bond distances ranging from 4.13–4.18 Å. In the sixth Cs1+ site, Cs1+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing CsSb4 trigonal pyramids. There are one shorter (3.93 Å) and three longer (3.95 Å) Cs–Sb bond lengths. Ga3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Ga–Sb bond distances ranging from 2.66–2.73 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Ga3+ atom. In the second Sb3- site, Sb3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the third Sb3- site, Sb3- is bonded in a 1-coordinate geometry to ten Cs1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb6AlSb3 by Materials Project

Rb6AlSb3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three equivalent Rb1+ and five Sb3- atoms. There are one shorter (3.82 Å) and two longer (3.87 Å) Rb–Rb bond lengths. There are a spread of Rb–Sb bond distances ranging from 3.99–4.01 Å. In the second Rb1+ site, Rb1+ is bonded to four Sb3- atoms to form distorted RbSb4 tetrahedra that share corners with two equivalent RbSb4 tetrahedra, corners with three equivalent RbRb3Sb4 trigonal pyramids, and edges with two equivalent RbSb4 tetrahedra. There are a spread of Rb–Sb bond distances ranging from 3.73–3.87 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of Rb–Sb bond distances ranging from 3.92–3.98 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent Sb3- atoms. There are one shorter (3.88 Å) and two longer (3.97 Å) Rb–Sb bond lengths. In the fifth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are two shorter (3.68 Å) and one longer (3.73 Å) Rb–Sb bond lengths. In the sixth Rb1+ site, Rb1+ is bonded to three equivalent Rb1+ and four Sb3- atoms to form distorted RbRb3Sb4 trigonal pyramids that share corners with three equivalent RbSb4 tetrahedra, edges with two equivalent RbRb3Sb4 trigonal pyramids, and faces with two equivalent RbRb3Sb4 trigonal pyramids. There are a spread of Rb–Sb bond distances ranging from 3.78–3.82 Å. Al3+ is bonded in a trigonal planar geometry to three Sb3- atoms. There are a spread of Al–Sb bond distances ranging from 2.64–2.71 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 1-coordinate geometry to seven Rb1+ and one Al3+ atom. In the second Sb3- site, Sb3- is bonded in a 1-coordinate geometry to ten Rb1+ and one Al3+ atom. In the third Sb3- site, Sb3- is bonded in a 1-coordinate geometry to six Rb1+ and one Al3+ atom.

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Materials Data on TiFeCoSb by Materials Project

CoFeTiSb is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Sb atoms. All Ti–Fe bond lengths are 2.63 Å. All Ti–Co bond lengths are 2.63 Å. All Ti–Sb bond lengths are 3.04 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.63 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Co–Sb bond lengths are 2.63 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Ti, four equivalent Fe, and four equivalent Co atoms.

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Materials Data on Mn2CuSb by Materials Project

Mn2CuSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn and four equivalent Sb atoms to form distorted edge-sharing MnMn4Sb4 tetrahedra. All Mn–Mn bond lengths are 2.70 Å. All Mn–Sb bond lengths are 2.70 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Cu, and six equivalent Sb atoms. All Mn–Cu bond lengths are 2.70 Å. All Mn–Sb bond lengths are 3.11 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Cu–Sb bond lengths are 2.70 Å. Sb is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Cu atoms.

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Materials Data on Sc4Co3Sb4 by Materials Project

Sc4Co3Sb4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six Sb3- atoms to form distorted ScSb6 octahedra that share corners with six CoSb4 tetrahedra, edges with six ScSb6 octahedra, edges with three CoSb4 tetrahedra, and faces with two equivalent CoSb4 tetrahedra. There are a spread of Sc–Sb bond distances ranging from 2.98–3.12 Å. In the second Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sc–Sb bond distances ranging from 2.97–3.23 Å. In the third Sc2+ site, Sc2+ is bonded to six Sb3- atoms to form ScSb6 octahedra that share corners with nine CoSb4 tetrahedra, edges with six ScSb6 octahedra, edges with three CoSb4 tetrahedra, and a faceface with one CoSb4 tetrahedra. There are a spread of Sc–Sb bond distances ranging from 2.96–3.09 Å. In the fourth Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sc–Sb bond distances ranging from 2.93–3.20 Å. There are three inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with six ScSb6 octahedra, corners with six CoSb4 tetrahedra, edges with three ScSb6 octahedra, and edges with two equivalent CoSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are a spread of Co–Sb bond distances ranging from 2.54–2.63 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with three equivalent ScSb6 octahedra, corners with eight CoSb4 tetrahedra, and faces with three ScSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Co–Sb bond distances ranging from 2.51–2.58 Å. In the third Co+1.33+ site, Co+1.33+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with six ScSb6 octahedra, corners with four CoSb4 tetrahedra, edges with three ScSb6 octahedra, and edges with two equivalent CoSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–57°. There are a spread of Co–Sb bond distances ranging from 2.55–2.66 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Sc2+ and three Co+1.33+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Sc2+ and three Co+1.33+ atoms. In the third Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Sc2+ and four Co+1.33+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sc2+ and two Co+1.33+ atoms.

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Materials Data on Zn6Sb5 by Materials Project

Zn6Sb5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zn2+ is bonded to four Sb+2.40- atoms to form a mixture of distorted corner and edge-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.80 Å. There are two inequivalent Sb+2.40- sites. In the first Sb+2.40- site, Sb+2.40- is bonded in a 3-coordinate geometry to three equivalent Zn2+ atoms. In the second Sb+2.40- site, Sb+2.40- is bonded to six equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing SbZn6 pentagonal pyramids.

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Materials Data on Rb2Na2Sb2O3F10 by Materials Project

Rb2Na2Sb2O3F10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb is bonded to twelve F atoms to form distorted RbF12 cuboctahedra that share corners with four equivalent RbF12 cuboctahedra, faces with four equivalent RbF12 cuboctahedra, faces with four equivalent NaOF5 octahedra, and faces with four equivalent SbF5 square pyramids. There are a spread of Rb–F bond distances ranging from 2.89–3.18 Å. Na is bonded to one O and five F atoms to form distorted NaOF5 octahedra that share a cornercorner with one NaOF5 octahedra, corners with five equivalent SbF5 square pyramids, and faces with four equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. The Na–O bond length is 2.81 Å. There are a spread of Na–F bond distances ranging from 2.26–2.76 Å. Sb is bonded to five F atoms to form distorted SbF5 square pyramids that share corners with five equivalent NaOF5 octahedra and faces with four equivalent RbF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–27°. There are one shorter (2.03 Å) and four longer (2.10 Å) Sb–F bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a tetrahedral geometry to two equivalent Na and two O atoms. Both O–O bond lengths are 1.31 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a single-bond geometry to one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to two equivalent Rb, one Na, and one Sb atom. In the second F site, F is bonded in a 1-coordinate geometry to four equivalent Rb, one Na, and one Sb atom. In the third F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom. In the fourth F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom. In the fifth F site, F is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb, one Na, and one Sb atom.

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Materials Data on Mg16Al12Sb by Materials Project

Mg16Al12Sb crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, twelve Al, and one Sb atom. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Al bond distances ranging from 3.19–3.26 Å. The Mg–Sb bond length is 3.09 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. All Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg, five Al, and one Sb atom. There are two shorter (3.15 Å) and two longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.94–3.25 Å. The Mg–Sb bond length is 3.06 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are two shorter (3.12 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.95–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.17 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Sb atom. There are one shorter (2.76 Å) and one longer (2.81 Å) Al–Al bond lengths. The Al–Sb bond length is 3.12 Å. Sb is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms.

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Materials Data on Mg14SbC by Materials Project

Mg14CSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.26 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.39 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, one C, and two equivalent Sb atoms. Both Mg–Mg bond lengths are 3.00 Å. The Mg–C bond length is 2.19 Å. There are one shorter (3.06 Å) and one longer (3.40 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.32 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to five Mg and one Sb atom. There are one shorter (3.17 Å) and one longer (3.36 Å) Mg–Mg bond lengths. The Mg–Sb bond length is 2.92 Å. In the sixth Mg site, Mg is bonded in a single-bond geometry to three Mg and one C atom. The Mg–C bond length is 2.25 Å. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Sb atom. The Mg–Sb bond length is 3.32 Å. C is bonded in a distorted see-saw-like geometry to four Mg atoms. Sb is bonded in a 10-coordinate geometry to ten Mg atoms.

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Materials Data on TbFeSb3 by Materials Project

TbFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Tb–Sb bond distances ranging from 3.16–3.37 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Tb–Sb bond distances ranging from 3.14–3.29 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of distorted edge, face, and corner-sharing FeSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.68 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Tb3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Tb3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.08 Å. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Tb3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Tb3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Tb3+ and four equivalent Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.99–3.05 Å.

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Materials Data on K4Ba2SnSb4 by Materials Project

K4Ba2SnSb4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.90 Å. In the second K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.45–3.69 Å. In the third K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.44–3.68 Å. In the fourth K1+ site, K1+ is bonded to four Sb3- atoms to form distorted KSb4 tetrahedra that share corners with two equivalent SnSb4 tetrahedra, corners with eight KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.54–3.73 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–3.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–4.06 Å. Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with six KSb4 tetrahedra and edges with three KSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.85–2.90 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four K1+, three Ba2+, and one Sn4+ atom. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to five K1+, two equivalent Ba2+, and one Sn4+ atom.

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Materials Data on MgSb3 by Materials Project

MgSb3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 10-coordinate geometry to ten Sb+0.67- atoms. There are six shorter (3.14 Å) and four longer (3.43 Å) Mg–Sb bond lengths. There are two inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a 6-coordinate geometry to four equivalent Mg2+ atoms. In the second Sb+0.67- site, Sb+0.67- is bonded in a 12-coordinate geometry to three equivalent Mg2+ atoms.

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Materials Data on SmFeSb3 by Materials Project

SmFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Sm–Sb bond distances ranging from 3.21–3.43 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Sm–Sb bond distances ranging from 3.20–3.33 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of edge, face, and corner-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.69 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 5-coordinate geometry to one Sm3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.10 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Sm3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Sm3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Sm3+ and four equivalent Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 3.02–3.08 Å.

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Materials Data on V2NiSb by Materials Project

V2NiSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to four equivalent V and four equivalent Sb atoms to form distorted edge-sharing VV4Sb4 tetrahedra. All V–V bond lengths are 2.68 Å. All V–Sb bond lengths are 2.68 Å. In the second V site, V is bonded in a 4-coordinate geometry to four equivalent V, four equivalent Ni, and six equivalent Sb atoms. All V–Ni bond lengths are 2.68 Å. All V–Sb bond lengths are 3.09 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.68 Å. Sb is bonded in a distorted body-centered cubic geometry to ten V and four equivalent Ni atoms.

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